Molecule

ID:58016

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9/h2-4,10H,1H3
InChIKey
WSFLKAUDLAPTQW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NC)[O-]
Calculated Properties
JChem
Acid pKa
15.327789
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2421042
LogD (pH = 7.4)
1.2421043
Log P
1.2421043
Molar Refractivity
49.2981
Polarizability
17.046904
Polar Surface Area
81.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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